2-[(7-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chloro-4-fluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide

C25H24ClFN8O2 — CID 156898667

About 2-[(7-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chloro-4-fluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide

2-[(7-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chloro-4-fluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 156898667) has the molecular formula C25H24ClFN8O2 and a molecular weight of 522.97 g/mol. Its IUPAC name is 2-[(7-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chloro-4-fluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(7-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chloro-4-fluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide
• PubChem CID: 156898667
• Molecular Formula: C25H24ClFN8O2
• Molecular Weight: 522.97 g/mol
• Exact Mass: 522.17
• IUPAC Name: 2-[(7-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chloro-4-fluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide
• SMILES: CCn1cc(CNC(=O)C2=C(C)NC(Nc3nc4cccc(N)c4o3)=NC2c2ccc(F)cc2Cl)cn1
• InChI: InChI=1S/C25H24ClFN8O2/c1-3-35-12-14(11-30-35)10-29-23(36)20-13(2)31-24(33-21(20)16-8-7-15(27)9-17(16)26)34-25-32-19-6-4-5-18(28)22(19)37-25/h4-9,11-12,21H,3,10,28H2,1-2H3,(H,29,36)(H2,31,32,33,34)
• InChIKey: MINVWDFGTMOUCT-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 135.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.97
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(7-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chloro-4-fluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide?

The IUPAC name of 2-[(7-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chloro-4-fluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide (CID 156898667) is 2-[(7-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chloro-4-fluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide.

What is the SMILES notation for 2-[(7-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chloro-4-fluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide?

The canonical SMILES for 2-[(7-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chloro-4-fluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide is CCn1cc(CNC(=O)C2=C(C)NC(Nc3nc4cccc(N)c4o3)=NC2c2ccc(F)cc2Cl)cn1.

What is the InChIKey of 2-[(7-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chloro-4-fluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide?

The InChIKey is MINVWDFGTMOUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN8O2/c1-3-35-12-14(11-30-35)10-29-23(36)20-13(2)31-24(33-21(20)16-8-7-15(27)9-17(16)26)34-25-32-19-6-4-5-18(28)22(19)37-25/h4-9,11-12,21H,3,10,28H2,1-2H3,(H,29,36)(H2,31,32,33,34).

What are the key properties of 2-[(7-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chloro-4-fluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide?

2-[(7-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chloro-4-fluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 522.97 g/mol, XLogP of 4.12, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7-amino-1,3-benzoxazol-2-yl)amino]-4-(2-chloro-4-fluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]-6-methyl-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 156898667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).